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Geometry for C5H4O2 (4-Cyclopentene-1,3-dione) 1A1 C2V

1910171554
InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2 INChIKey=MCFZBCCYOPSZLG-UHFFFAOYSA-N

MP2/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0877   1.0877 0.0000 0.0000
C2 0.0000 1.2029 0.1499   0.1499 0.0000 1.2029
C3 0.0000 -1.2029 0.1499   0.1499 0.0000 -1.2029
C4 0.0000 0.6751 -1.2492   -1.2492 0.0000 0.6751
C5 0.0000 -0.6751 -1.2492   -1.2492 0.0000 -0.6751
O6 0.0000 2.3761 0.4643   0.4643 0.0000 2.3761
O7 0.0000 -2.3761 0.4643   0.4643 0.0000 -2.3761
H8 0.8861 0.0000 1.7290   1.7290 0.8861 0.0000
H9 -0.8861 0.0000 1.7290   1.7290 -0.8861 0.0000
H10 0.0000 1.3346 -2.1107   -2.1107 0.0000 1.3346
H11 0.0000 -1.3346 -2.1107   -2.1107 0.0000 -1.3346
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11
C1 1.5252 1.5252 2.4324 2.4324 2.4566 2.4566 1.0938 1.0938 3.4656 3.4656
C2 1.5252 2.4058 1.4953 2.3419 1.2146 3.5928 2.1738 2.1738 2.2644 3.3984
C3 1.5252 2.4058 2.3419 1.4953 3.5928 1.2146 2.1738 2.1738 3.3984 2.2644
C4 2.4324 1.4953 2.3419 1.3503 2.4144 3.4995 3.1797 3.1797 1.0849 2.1866
C5 2.4324 2.3419 1.4953 1.3503 3.4995 2.4144 3.1797 3.1797 2.1866 1.0849
O6 2.4566 1.2146 3.5928 2.4144 3.4995 4.7523 2.8338 2.8338 2.7776 4.5166
O7 2.4566 3.5928 1.2146 3.4995 2.4144 4.7523 2.8338 2.8338 4.5166 2.7776
H8 1.0938 2.1738 2.1738 3.1797 3.1797 2.8338 2.8338 1.7721 4.1604 4.1604
H9 1.0938 2.1738 2.1738 3.1797 3.1797 2.8338 2.8338 1.7721 4.1604 4.1604
H10 3.4656 2.2644 3.3984 1.0849 2.1866 2.7776 4.5166 4.1604 4.1604 2.6691
H11 3.4656 3.3984 2.2644 2.1866 1.0849 4.5166 2.7776 4.1604 4.1604 2.6691
Maximum atom distance is 4.7523Å between atoms O6 and O7.
picture of 4-Cyclopentene-1,3-dione
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 107.273 C1 C2 O6 127.062
C1 C3 C5 107.273 C1 C3 O7 127.062
C2 C1 C3 104.122 C2 C4 C5 110.666
C3 C5 C4 110.666 C4 C2 O6 125.665
C5 C3 O7 125.665
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.130 C2 C1 H9 111.130
C2 C4 H10 121.903 C3 C1 H8 111.130
C3 C1 H9 111.130 C3 C5 H11 121.903
C4 C5 H11 127.430 C5 C4 H10 127.430
H8 C1 H9 108.207

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.